GENERAL INFO

Title: 000280347
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/176656
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H20N2O
Calculation type: Geometry optimization Minimum
Method(s): RPBEPBE
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -577.053058530 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7544 3.8785 0.8962 4.0515

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.4316 -84.4209 -80.4013 3.8546 3.8509 0.6572

JOB |

Energies

Energy Value Units
SCF Done: -577.052870933 Eh
Zero-point correction 0.293396 Eh
Thermal correction to Energy 0.307191 Eh
Thermal correction to Enthalpy 0.308135 Eh
Thermal correction to Gibbs Free Energy 0.251942 Eh
Sum of electronic and zero-point Energies -576.759475 Eh
Sum of electronic and thermal Energies -576.745680 Eh
Sum of electronic and thermal Enthalpies -576.744736 Eh
Sum of electronic and thermal Free Energies -576.800929 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7011 3.3580 -2.1556 4.0515

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.0426 -84.8084 -81.2882 -2.5122 4.6135 1.2567

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